3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

C23H23F5N4O4 — CID 53300648

IUPAC3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c22-16-6-5-14(13-17(16)23)20(28)24-9-12-26-10-7-15(8-11-26)27-19-4-2-1-3-18(19)25-21(27)29;3-2(4,5)1(6)7/h1-6,13,15H,7-12H2,(H,24,28)(H,25,29);(H,6,7)
InChIKeyDFWWIPNYIZTNDU-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.31
Rot. Bonds5

About 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53300648) has the molecular formula C23H23F5N4O4 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID53300648
Molecular FormulaC23H23F5N4O4
Molecular Weight514.45 g/mol
Exact Mass514.16
IUPAC Name3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c22-16-6-5-14(13-17(16)23)20(28)24-9-12-26-10-7-15(8-11-26)27-19-4-2-1-3-18(19)25-21(27)29;3-2(4,5)1(6)7/h1-6,13,15H,7-12H2,(H,24,28)(H,25,29);(H,6,7)
InChIKeyDFWWIPNYIZTNDU-UHFFFAOYSA-N
XLogP3.31
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 53300648) is 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DFWWIPNYIZTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2.C2HF3O2/c22-16-6-5-14(13-17(16)23)20(28)24-9-12-26-10-7-15(8-11-26)27-19-4-2-1-3-18(19)25-21(27)29;3-2(4,5)1(6)7/h1-6,13,15H,7-12H2,(H,24,28)(H,25,29);(H,6,7).
What are the key properties of 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).